Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu]
Yes, that is exactly right. As a check you could try a frequency calc.
using the same basis set. Usually 3 out of 4 of the "yes" are ok.
For
some reason the third "yes" is sometimes a "no". I don't
know why.
Now a more basic question. If you are taking a course on doing
calculations, you are always told you must use the same basis sets in
frequency calculations as on the original optimizations. But people
seem to be getting away from this are very large calculations. If it
takes a week to do an optimization, it might take 3-4 weeks to do a
frequency calculation. So people are now using smaller basis sets to do
faster frequency calcs. I do not happen to know if this leads to
problems. I do know that Berny Schlegel warned about this some time
ago, but I do not know the current thinking on this.
-----Original Message-----
From: owner-chemistry ~~ ccl.net [mailto:owner-chemistry ~~
ccl.net]
Sent: Monday, August 25, 2008 11:29 AM
To: Close, David M.
Subject: CCL:G: End of a frequency job
Sent to CCL by: Orlin Blajiev [Orlin.Blajiev,vub.ac.be]
David, Alcides,
Thanks for the info. I guess G03 reports the geometry as non-converged
because I use different BS in Opt and Freq.
Best regards,
Orlin
Alcides Simao alsimao[#]gmail.com wrote:
Orlin:
This is a routine check from GAUSSIAN, made after *all* frequency
jobs. You can safely discart it. Gaussian will always do that, even if
you don't flag the 'OPT' option.
Best,
Alcides